Methyl 2-cyano-2-(3-tetrahydrothienylidene)acetate supplier

Name
Methyl 2-cyano-2-(3-tetrahydrothienylidene)acetate
EINECS
CAS No. 40548-04-7
Article Data3
CAS DataBase
Density 1.277g/cm³
Solubility
Melting Point
Formula C₈H₉NO₂S
Boiling Point 332.8 °C at 760 mmHg
Molecular Weight 183.231
Flash Point 155.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Aceticacid, cyano(dihydro-3(2H)-thienylidene)-, methyl ester (9CI);
PSA 75.39000
LogP 1.11648

Methyl 2-cyano-2-(3-tetrahydrothienylidene)acetate Specification

The Methyl 2-cyano-2-(3-tetrahydrothienylidene)acetate with cas registry number of 40548-04-7, has the systematic name of methyl cyano(dihydrothiophen-3(2H)-ylidene)acetate. And it is also named tetrahydrothiophen-3-ylidenacetate.

Physical properties about this chemical are: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.57; (6)ACD/BCF (pH 7.4): 2.57; (7)ACD/KOC (pH 5.5): 68.43; (8)ACD/KOC (pH 7.4): 68.43; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 75.39 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 46.4 cm³; (15)Molar Volume: 143.4 cm³; (16)Polarizability: 18.39×10^-24cm³; (17)Surface Tension: 53.6 dyne/cm; (18)Enthalpy of Vaporization: 57.56 kJ/mol; (19)Vapour Pressure: 0.000142 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C(C#N)=C1CCSC1;
(2)InChI: InChI=1/C8H9NO2S/c1-11-8(10)7(4-9)6-2-3-12-5-6/h2-3,5H2,1H3;
(3)InChIKey: RCOYMKATAQYOSH-UHFFFAOYAO;
(4)Std. InChI: InChI=1S/C8H9NO2S/c1-11-8(10)7(4-9)6-2-3-12-5-6/h2-3,5H2,1H3;
(5)Std. InChIKey: RCOYMKATAQYOSH-UHFFFAOYSA-N

Product Name

Methyl 2-cyano-2-(3-tetrahydrothienylidene)acetate

Methyl 2-cyano-2-(3-tetrahydrothienylidene)acetate Specification

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